Theoretical insights into solvent polarity associated ESIPT behaviour for 2-(benzo[d]thiazol-2-yl)-4-(diphenylamino)phenol fluorophore

Molecular Physics, Journal Year: 2025, Volume and Issue: unknown

Published: March 4, 2025

Language: Английский

---

Insights into solvent‐polarity‐dependent excited state behaviors for EDBT fluorophore: A computational study

Journal of the Chinese Chemical Society, Journal Year: 2025, Volume and Issue: unknown

Published: March 26, 2025

Abstract The molecular properties of 2,2′‐((1E, 1′ E)‐hydrazine‐1,2‐diylidenebis(methanylylidene))bis(4‐(1,2,2‐triphenylvinyl)phenol) (EDBT) in cyclohexane (CYC), tetrahydrofuran (THF), and acetonitrile (MeCN) solvents have been studied theoretically. optimal reaction path can be found to regulate the occurrence excited state intramolecular proton transfer (ESIPT) reaction. In S 1 state, strength dual hydrogen bonds O1‐H2···N3 O4‐H5···N6 increases significantly contributes ESIPT a way providing driving force. We calculated infrared (IR) vibrational spectrum analyze movement both O1‐H2 O4‐H5 bond expansion vibrations then change bonding strength. addition, from rearrangement frontier orbital (FMOs), electron density distribution is also an extremely case for predicting tendency. According potential energy curves, occurs after molecule absorbs photon reach atoms combine with adjacent nitrogen form isomer. After completion process, returns 0 recovering original structure. barrier size photoexcitation characteristics different were compared, based on which we present that increase solvent polarity promotes process EDBT fluorophore.

Language: Английский

---

Effects of substituted chalcogen atoms on excited state proton transfer reaction for 2,5‐bis(benzoxazole‐2‐yl)‐thiophene‐3,4‐diol derivatives: A theoretical study

Journal of the Chinese Chemical Society, Journal Year: 2024, Volume and Issue: 71(9), P. 1062 - 1070

Published: July 3, 2024

Abstract Motivated by the captivating allure of exquisitely regulated characteristics exhibited 2‐(2‐hydroxyphenyl)‐benzoxazole and its derivatives in domains photochemistry photophysics, our current endeavor primarily focuses on delving into intricacies photo‐induced excited state reactions for 2,5‐bis(benzoxazol‐2‐yl)‐thiophene‐3,4‐diol (BTD). Given profound impact chalcogen element doping, primary focus lies investigating behaviors BTD‐O, BTD‐S, BTD‐Se fluorophores. Through simulations encompassing variations geometry vertical excitation charge reorganization, we unveil atomic‐electronegativity‐dependent hydrogen bonding interactions photoexcitation‐induced recombination that can significantly augment intramolecular double proton transfer (ESDPT) reaction By constructing potential energy surfaces identifying transition forms, elucidate ultrafast stepwise ESDPT mechanism facilitated low barriers. Moreover, rigorously validate atomic electronegativity‐driven regulation mechanism. We sincerely anticipate manipulating solvent polarity will pave way groundbreaking advancements luminescent materials.

Language: Английский

---

Computational Investigation about the Effects of Solvent Polarity and Chalcogen Element Electronegativity on ESIPT Behaviors for the Et2N-Substituted Flavonoid

Molecules, Journal Year: 2024, Volume and Issue: 29(13), P. 2957 - 2957

Published: June 21, 2024

Inspired by the outstanding nature of flavonoid derivatives in fields chemistry and medicine, this work we mainly focus on exploring photo-induced properties novel Et

Language: Английский

---

Excitation wavelength dependent fluorescence anisotropy of 3-Hydroxyflavone: Revisiting the solvation processes and high-energy state excitation in ESIPT-active compounds.

Physical Chemistry Chemical Physics, Journal Year: 2024, Volume and Issue: 26(38), P. 25029 - 25047

Published: Jan. 1, 2024

The fluorescence anisotropy of 3HF normal form changes abruptly with decreasing excitation wavelength. This phenomenon can be explained by breaking solute–solvent hydrogen bonds and ESIPT-active fluorophores to high-energy states.

Language: Английский

---